precursor

Showing entry for Phenethyl isothiocyanate

Identification

PhytoHub ID
PHUB000824
Name
Phenethyl isothiocyanate
Systematic Name
Not Available
Synonyms
  • PEITC
  • Phenylethyl isothiocyanate
CAS Number
2257-09-2
Average Mass
163.24
Monoisotopic Mass
163.045570468
Chemical Formula
C9H9NS
IUPAC Name
(2-isothiocyanatoethyl)benzene
InChI Key
IZJDOKYDEWTZSO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
SMILES
S=C=NCCC1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.77e-02 g/l
LogS (ALOGPS)
-3.77
LogP (ALOGPS)
3.41
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
12.36
Refractivity
50.6967
Polarizability
18.10142290717055
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.3558899414749934
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Not Available
Direct Parent Name
Benzene and substituted derivatives
Alternative Parent Names
["Hydrocarbon derivatives", "Isothiocyanates", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
External Descriptor Annotations
["isothiocyanate"]
Substituent Names
["Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=SHIMADZU LKB-9000BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU QP-1000positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU LKB-9000BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU QP-1000positiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

Food Sources

NameGroup
HorseradishHerbs and Spices PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow
WatercressVegetables, Leaf vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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